[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C111H148O10 — CID 101392803

About [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 101392803) has the molecular formula C111H148O10 and a molecular weight of 1642.39 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 101392803
• Molecular Formula: C111H148O10
• Molecular Weight: 1642.39 g/mol
• Exact Mass: 1641.11
• IUPAC Name: [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(=O)CC[C@@H](C)[C@H]2CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](OCc7ccccc7)CC[C@]6(C)[C@H]5C[C@H](OCc5ccccc5)[C@]24C)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc4cccc5ccccc45)CC[C@@H]32)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](OCc3ccccc3)[C@]12C
• InChI: InChI=1S/C111H148O10/c1-72(37-52-103(112)119-71-80-35-24-34-79-33-22-23-36-87(79)80)93-48-51-96-90-45-42-83-63-86(120-104(113)53-38-73(2)91-46-49-94-88-43-40-81-61-84(115-67-75-25-14-10-15-26-75)55-58-106(81,4)97(88)64-100(109(91,94)7)117-69-77-29-18-12-19-30-77)57-60-108(83,6)99(90)66-102(111(93,96)9)121-105(114)54-39-74(3)92-47-50-95-89-44-41-82-62-85(116-68-76-27-16-11-17-28-76)56-59-107(82,5)98(89)65-101(110(92,95)8)118-70-78-31-20-13-21-32-78/h10-36,72-74,81-86,88-102H,37-71H2,1-9H3/t72-,73-,74-,81-,82-,83-,84-,85-,86-,88+,89+,90+,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,106+,107+,108+,109-,110-,111-/m1/s1
• InChIKey: YAAHMSNXCYNOPH-JZJRMBLESA-N
• XLogP: 26.10
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1642.39
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 101392803) is [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C[C@H](OC(=O)CC[C@@H](C)[C@H]2CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](OCc7ccccc7)CC[C@]6(C)[C@H]5C[C@H](OCc5ccccc5)[C@]24C)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCc4cccc5ccccc45)CC[C@@H]32)C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OCc5ccccc5)CC[C@]4(C)[C@H]3C[C@H](OCc3ccccc3)[C@]12C.

What is the InChIKey of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is YAAHMSNXCYNOPH-JZJRMBLESA-N. The full InChI is InChI=1S/C111H148O10/c1-72(37-52-103(112)119-71-80-35-24-34-79-33-22-23-36-87(79)80)93-48-51-96-90-45-42-83-63-86(120-104(113)53-38-73(2)91-46-49-94-88-43-40-81-61-84(115-67-75-25-14-10-15-26-75)55-58-106(81,4)97(88)64-100(109(91,94)7)117-69-77-29-18-12-19-30-77)57-60-108(83,6)99(90)66-102(111(93,96)9)121-105(114)54-39-74(3)92-47-50-95-89-44-41-82-62-85(116-68-76-27-16-11-17-28-76)56-59-107(82,5)98(89)65-101(110(92,95)8)118-70-78-31-20-13-21-32-78/h10-36,72-74,81-86,88-102H,37-71H2,1-9H3/t72-,73-,74-,81-,82-,83-,84-,85-,86-,88+,89+,90+,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,106+,107+,108+,109-,110-,111-/m1/s1.

What are the key properties of [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1642.39 g/mol, XLogP of 26.10, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-17-[(2R)-5-(naphthalen-1-ylmethoxy)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(phenylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 101392803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).